8-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase ID: 692763
• Molecular Formular: C17H28N4O3
• Molecular Mass: 336.42922
• Monoisotopic Mass: 336.21614078
• SMILES: n1c(onc1CC)CN1CCC2(CN(C(C(=O)O)C2)CCC)CC1
• Canonical SMILES: CCCN1CC2(CC1C(=O)O)CCN(CC2)Cc1onc(n1)CC
• InChI: InChI=1S/C17H28N4O3/c1-3-7-21-12-17(10-13(21)16(22)23)5-8-20(9-6-17)11-15-18-14(4-2)19-24-15/h13H,3-12H2,1-2H3,(H,22,23)
• InChIKey: UEBXIGVFQPWOMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC Traditional name: 8-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• Synonyms: 8-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.9751862
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.4563491
• LogD (pH = 7.4): -1.063866
• Log P: -0.9154462
• Molar Refractivity: 91.8332 cm^3
• Polarizability: 35.125824 Å^3
• Polar Surface Area: 82.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.47
• LOG S: -4.98
• Polar Surface Area: 82.7 Å^2
• Rotatable Bonds: 6